2-bromo-3-(3-bromopropoxy)propan-1-ol

C6H12Br2O2 — CID 123226007

IUPAC2-bromo-3-(3-bromopropoxy)propan-1-ol
SMILESOCC(Br)COCCCBr
InChIInChI=1S/C6H12Br2O2/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5H2
InChIKeyJNDXXVFBYVBYBJ-UHFFFAOYSA-N
MW275.97 g/mol
LogP1.54
Rot. Bonds6

About 2-bromo-3-(3-bromopropoxy)propan-1-ol

2-bromo-3-(3-bromopropoxy)propan-1-ol (PubChem CID 123226007) has the molecular formula C6H12Br2O2 and a molecular weight of 275.97 g/mol. Its IUPAC name is 2-bromo-3-(3-bromopropoxy)propan-1-ol.

Molecular Properties

Compound Name2-bromo-3-(3-bromopropoxy)propan-1-ol
PubChem CID123226007
Molecular FormulaC6H12Br2O2
Molecular Weight275.97 g/mol
Exact Mass273.92
IUPAC Name2-bromo-3-(3-bromopropoxy)propan-1-ol
SMILESOCC(Br)COCCCBr
InChIInChI=1S/C6H12Br2O2/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5H2
InChIKeyJNDXXVFBYVBYBJ-UHFFFAOYSA-N
XLogP1.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.97
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3-bromopropoxy)propan-1-ol?
The IUPAC name of 2-bromo-3-(3-bromopropoxy)propan-1-ol (CID 123226007) is 2-bromo-3-(3-bromopropoxy)propan-1-ol.
What is the SMILES notation for 2-bromo-3-(3-bromopropoxy)propan-1-ol?
The canonical SMILES for 2-bromo-3-(3-bromopropoxy)propan-1-ol is OCC(Br)COCCCBr.
What is the InChIKey of 2-bromo-3-(3-bromopropoxy)propan-1-ol?
The InChIKey is JNDXXVFBYVBYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O2/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5H2.
What are the key properties of 2-bromo-3-(3-bromopropoxy)propan-1-ol?
2-bromo-3-(3-bromopropoxy)propan-1-ol has a molecular weight of 275.97 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3-bromopropoxy)propan-1-ol is sourced from PubChem (CID 123226007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).